Cafestol (2-hydroxy-)
Showing entry for Cafestol (2-hydroxy-)
Identification
- PhytoHub ID
- PHUB000914
- Name
- Cafestol (2-hydroxy-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 332.44
- Monoisotopic Mass
- 332.198759382
- Chemical Formula
- C20H28O4
- IUPAC Name
- Not Available
- InChI Key
- XKTUWCSUXHKDDV-BMCYQSCNSA-N
- InChI Identifier
InChI=1S/C20H28O4/c1-18-9-15(22)17-13(5-7-24-17)14(18)4-6-19-8-12(2-3-16(18)19)20(23,10-19)11-21/h5,7,12,14-16,21-23H,2-4,6,8-11H2,1H3/t12?,14?,15?,16?,18-,19+,20+/m1/s1
- SMILES
C[C@@]12CC(O)C3=C(C=CO3)C1CC[C@@]13C[C@H](CCC21)[C@@](O)(CO)C3
- Structure
Structure for Cafestol (2-hydroxy-)
Calculated Properties
- Solubility (ALOGPS)
- 7.28e-02 g/l
- LogS (ALOGPS)
- -3.66
- LogP (ALOGPS)
- 1.87
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Diterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cafestol | Terpenoids | Diterpenoids | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Cafestol | Arabica coffee | Coffee and coffee products | Publications | Show | |
| Cafestol | Arabica coffee oil | Coffee and coffee products | Publications | Show | |
| Cafestol | Coffee | Coffee and coffee products | Publications | Show | |
| Cafestol | Robusta coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cafestol | Cafestol (2-hydroxy-) | mouse | bile | unknown | Not Available | Not Available | Not Available | C20H28O4 | 332.198759382 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|